O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate

C11H12N2O4S — CID 72735076

IUPACO-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC(=S)N(C)C
InChIInChI=1S/C11H12N2O4S/c1-7(14)9-6-8(13(15)16)4-5-10(9)17-11(18)12(2)3/h4-6H,1-3H3
InChIKeyAHKWIBGFDXBBFM-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.02
Rot. Bonds3

About O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate

O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate (PubChem CID 72735076) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
PubChem CID72735076
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC NameO-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC(=S)N(C)C
InChIInChI=1S/C11H12N2O4S/c1-7(14)9-6-8(13(15)16)4-5-10(9)17-11(18)12(2)3/h4-6H,1-3H3
InChIKeyAHKWIBGFDXBBFM-UHFFFAOYSA-N
XLogP2.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
CID 106597317
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942

Frequently Asked Questions

What is the IUPAC name of O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate (CID 72735076) is O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate is CC(=O)c1cc([N+](=O)[O-])ccc1OC(=S)N(C)C.
What is the InChIKey of O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate?
The InChIKey is AHKWIBGFDXBBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-7(14)9-6-8(13(15)16)4-5-10(9)17-11(18)12(2)3/h4-6H,1-3H3.
What are the key properties of O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate?
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate has a molecular weight of 268.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 72735076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).